GENERAL INFO

Title: 000242696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1189.24715643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6797 -0.6313 1.0049 1.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6315 -138.6119 -158.0295 -14.6774 11.1336 4.4612

JOB |

Energies

Energy Value Units
SCF Done: -1189.24707138 Eh
Zero-point correction 0.404384 Eh
Thermal correction to Energy 0.430385 Eh
Thermal correction to Enthalpy 0.431329 Eh
Thermal correction to Gibbs Free Energy 0.346393 Eh
Sum of electronic and zero-point Energies -1188.842688 Eh
Sum of electronic and thermal Energies -1188.816686 Eh
Sum of electronic and thermal Enthalpies -1188.815742 Eh
Sum of electronic and thermal Free Energies -1188.900679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7219 -0.5220 -1.0370 1.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0196 -141.2241 -157.9713 13.0551 11.7375 -4.7994

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